smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1coc2ccc([O-])cc12)c1ccc(Oc2ccccc2)cc1 ZINC000000036623 563968334 /nfs/dbraw/zinc/96/83/34/563968334.db2.gz OACNOXFZZQXMFL-UHFFFAOYSA-N -1 3 330.339 5.162 50 0 EKAAHM Cc1cc([O-])c(C(=O)Cc2ccc(Cl)cc2Cl)cc1Cl ZINC000000058226 209392731 /nfs/dbraw/zinc/39/27/31/209392731.db2.gz WUNHWDCMMVSCDG-UHFFFAOYSA-N -1 3 329.610 5.086 50 0 EKAAHM Cc1ccc([C@H]2CC(c3ccccc3[O-])=Nc3ccccc3S2)cc1 ZINC000000085069 563220002 /nfs/dbraw/zinc/22/00/02/563220002.db2.gz JCASSNKUSMVRLK-JOCHJYFZSA-N -1 3 345.467 6.059 50 0 EKAAHM Cc1ccc([C@@H]2CC(c3ccccc3[O-])=Nc3ccccc3S2)cc1 ZINC000000085070 209409175 /nfs/dbraw/zinc/40/91/75/209409175.db2.gz JCASSNKUSMVRLK-QFIPXVFZSA-N -1 3 345.467 6.059 50 0 EKAAHM [O-]c1ccccc1C1=Nc2ccccc2S[C@@H](c2ccc(O)cc2)C1 ZINC000000085074 563220075 /nfs/dbraw/zinc/22/00/75/563220075.db2.gz HYERRBRKDRGAKZ-OAQYLSRUSA-N -1 3 347.439 5.456 50 0 EKAAHM [O-]c1ccccc1C1=Nc2ccccc2S[C@H](c2ccc(O)cc2)C1 ZINC000000085078 563220010 /nfs/dbraw/zinc/22/00/10/563220010.db2.gz HYERRBRKDRGAKZ-NRFANRHFSA-N -1 3 347.439 5.456 50 0 EKAAHM CCC1(CC)O[C@H](c2cc(Cl)c([O-])c(OC)c2)Nc2ccccc21 ZINC000000095059 563977883 /nfs/dbraw/zinc/97/78/83/563977883.db2.gz AJGNZSDGAUOAGX-GOSISDBHSA-N -1 3 347.842 5.210 50 0 EKAAHM O=C(CC(=C([O-])c1cccs1)c1ccsc1)c1cccs1 ZINC000000109463 563229257 /nfs/dbraw/zinc/22/92/57/563229257.db2.gz GWMWXYPTUCHUAT-LBPRGKRZSA-N -1 3 332.471 5.111 50 0 EKAAHM O=C(CC(=C([O-])c1cccs1)c1ccsc1)c1cccs1 ZINC000000109468 563229300 /nfs/dbraw/zinc/22/93/00/563229300.db2.gz GWMWXYPTUCHUAT-GFCCVEGCSA-N -1 3 332.471 5.111 50 0 EKAAHM CCc1cc(-c2n[nH]c(C)c2-c2cc3ccccc3o2)c([O-])cc1OC ZINC000000125028 563986829 /nfs/dbraw/zinc/98/68/29/563986829.db2.gz UGWAFPXVEJPISW-UHFFFAOYSA-N -1 3 348.402 5.075 50 0 EKAAHM CCc1cc(-c2onc(C)c2-c2cc3ccccc3o2)c([O-])cc1OC ZINC000000125056 563986846 /nfs/dbraw/zinc/98/68/46/563986846.db2.gz AYCXNHTZWOAULZ-UHFFFAOYSA-N -1 3 349.386 5.340 50 0 EKAAHM O=C(Nc1ccccc1[O-])N1c2ccccc2Sc2ccccc21 ZINC000000135636 563240565 /nfs/dbraw/zinc/24/05/65/563240565.db2.gz QTIPDJQWFCESPB-UHFFFAOYSA-N -1 3 334.400 5.227 50 0 EKAAHM [O-]c1cccc(/N=c2\cc(-c3ccccc3)oc3ccc(Cl)cc32)c1 ZINC000000148612 563987296 /nfs/dbraw/zinc/98/72/96/563987296.db2.gz CRYZQJMDRYTPOI-FCDQGJHFSA-N -1 3 347.801 5.691 50 0 EKAAHM [O-]c1ccc(/N=c2\cc(-c3ccccc3)oc3ccc(Cl)cc32)cc1 ZINC000000148614 201441213 /nfs/dbraw/zinc/44/12/13/201441213.db2.gz IDPJOCWIDNDQPM-FCDQGJHFSA-N -1 3 347.801 5.691 50 0 EKAAHM C[C@H]1CCc2c(sc3[n-]c(=S)nc(NCc4ccccc4)c23)C1 ZINC000000157491 206208583 /nfs/dbraw/zinc/20/85/83/206208583.db2.gz AGNNDLWFZYMVGX-NSHDSACASA-N -1 3 341.505 5.091 50 0 EKAAHM C[C@@H]1CCc2c(sc3[n-]c(=S)nc(NCc4ccccc4)c23)C1 ZINC000000157493 564012165 /nfs/dbraw/zinc/01/21/65/564012165.db2.gz AGNNDLWFZYMVGX-LLVKDONJSA-N -1 3 341.505 5.091 50 0 EKAAHM COc1cccc(/C=C/c2oc3c(cc([O-])c4ccccc34)c2C=O)c1 ZINC000000167728 563249918 /nfs/dbraw/zinc/24/99/18/563249918.db2.gz BCTQOSLNIQYSDK-MDZDMXLPSA-N -1 3 344.366 5.283 50 0 EKAAHM CSc1ccccc1[N-]C(=O)c1sc2ccccc2c1Cl ZINC000000183458 563254816 /nfs/dbraw/zinc/25/48/16/563254816.db2.gz IKGOTELMPNLZBA-UHFFFAOYSA-N -1 3 333.865 5.529 50 0 EKAAHM COc1ccc(-c2n[nH]c(C)c2Oc2ccc(C(C)C)cc2)c([O-])c1 ZINC000000307970 563278760 /nfs/dbraw/zinc/27/87/60/563278760.db2.gz KPOQVYBAODBPGX-UHFFFAOYSA-N -1 3 338.407 5.015 50 0 EKAAHM O=Cc1c2cc([O-])c3ccccc3c2oc1-c1ccc2ccccc2c1 ZINC000000333975 563285320 /nfs/dbraw/zinc/28/53/20/563285320.db2.gz RCMXWTNCYUXKQL-UHFFFAOYSA-N -1 3 338.362 5.924 50 0 EKAAHM Cc1ccc(S(=O)(=O)[N-]c2c(C(C)C)cccc2C(C)C)cc1 ZINC000000363186 563294748 /nfs/dbraw/zinc/29/47/48/563294748.db2.gz NTOVLBOISABMRM-UHFFFAOYSA-N -1 3 331.481 5.043 50 0 EKAAHM O=C(Nc1cc(Cl)c(Cl)cc1Cl)Sc1ccc([O-])cc1 ZINC000000397712 563305158 /nfs/dbraw/zinc/30/51/58/563305158.db2.gz YIQAZPBZIUAFRU-UHFFFAOYSA-N -1 3 348.638 5.677 50 0 EKAAHM CCOC(=O)c1c2cc([O-])c3ccccc3c2oc1-c1ccccc1 ZINC000000434358 563312170 /nfs/dbraw/zinc/31/21/70/563312170.db2.gz USIRPNREJAXXAJ-UHFFFAOYSA-N -1 3 332.355 5.135 50 0 EKAAHM O=C(Nc1ccccc1[O-])c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000000449906 563319142 /nfs/dbraw/zinc/31/91/42/563319142.db2.gz OOBLFXAIBBLOKO-UHFFFAOYSA-N -1 3 348.185 5.211 50 0 EKAAHM C/C(=C1/C(=S)[N-]c2ccccc21)c1ccc(Br)cc1 ZINC000000480273 564014983 /nfs/dbraw/zinc/01/49/83/564014983.db2.gz HBBXCRVARIXMIF-GDNBJRDFSA-N -1 3 330.250 5.133 50 0 EKAAHM C/C(=C1\C(=S)[N-]c2ccccc21)c1ccc(Br)cc1 ZINC000000480274 563336124 /nfs/dbraw/zinc/33/61/24/563336124.db2.gz HBBXCRVARIXMIF-XNTDXEJSSA-N -1 3 330.250 5.133 50 0 EKAAHM [O-]c1ccccc1C1=Nc2ccccc2S[C@@H](c2ccccc2)C1 ZINC000000481223 563336419 /nfs/dbraw/zinc/33/64/19/563336419.db2.gz IRHQXGDLYPUZSO-OAQYLSRUSA-N -1 3 331.440 5.750 50 0 EKAAHM [O-]c1ccccc1C1=Nc2ccccc2S[C@H](c2ccccc2)C1 ZINC000000481224 563336455 /nfs/dbraw/zinc/33/64/55/563336455.db2.gz IRHQXGDLYPUZSO-NRFANRHFSA-N -1 3 331.440 5.750 50 0 EKAAHM Cc1ccccc1[C@H]1CC(c2ccccc2[O-])=Nc2ccccc2S1 ZINC000000481225 563336509 /nfs/dbraw/zinc/33/65/09/563336509.db2.gz BTIHCIYTSMCUKJ-JOCHJYFZSA-N -1 3 345.467 6.059 50 0 EKAAHM Cc1ccccc1[C@@H]1CC(c2ccccc2[O-])=Nc2ccccc2S1 ZINC000000481226 563336486 /nfs/dbraw/zinc/33/64/86/563336486.db2.gz BTIHCIYTSMCUKJ-QFIPXVFZSA-N -1 3 345.467 6.059 50 0 EKAAHM Cc1ccc(C2=Nc3ccccc3N=C(c3cc(C)ccc3[O-])C2)cc1 ZINC000000509547 564019876 /nfs/dbraw/zinc/01/98/76/564019876.db2.gz GFEDITQYBKNRKM-UHFFFAOYSA-N -1 3 340.426 5.654 50 0 EKAAHM Cc1ccc([O-])c(C2=Nc3ccccc3N=C(c3ccccc3)C2)c1 ZINC000000510449 564020063 /nfs/dbraw/zinc/02/00/63/564020063.db2.gz AMFVPDLFNQOHOE-UHFFFAOYSA-N -1 3 326.399 5.346 50 0 EKAAHM CCC1(CC)O[C@@H](c2cc(Cl)c([O-])c(OC)c2)Nc2ccccc21 ZINC000001072406 564054319 /nfs/dbraw/zinc/05/43/19/564054319.db2.gz AJGNZSDGAUOAGX-SFHVURJKSA-N -1 3 347.842 5.210 50 0 EKAAHM Cc1cccc(C2=Nc3ccccc3N=C(c3cc(C)ccc3[O-])C2)c1 ZINC000001305386 564063131 /nfs/dbraw/zinc/06/31/31/564063131.db2.gz CKAHZIXCMOPTDP-UHFFFAOYSA-N -1 3 340.426 5.654 50 0 EKAAHM CC(C)(C)c1csc([N-]c2ncc(C(F)(F)F)cc2Cl)n1 ZINC000001385624 563384938 /nfs/dbraw/zinc/38/49/38/563384938.db2.gz UVIHRLXVCIDQSB-UHFFFAOYSA-N -1 3 335.782 5.251 50 0 EKAAHM Cc1cc(C(=O)CSc2cccc(C(F)(F)F)c2)cc(C)c1[O-] ZINC000001397543 563386786 /nfs/dbraw/zinc/38/67/86/563386786.db2.gz WIUQVMXOTMPBFG-UHFFFAOYSA-N -1 3 340.366 5.003 50 0 EKAAHM CC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc([O-])c1ccccc21 ZINC000001461274 564073077 /nfs/dbraw/zinc/07/30/77/564073077.db2.gz DCXUVNSMZUCUSK-UHFFFAOYSA-N -1 3 329.399 5.309 50 0 EKAAHM CCCCCCc1cc(C(=O)Cc2ccc(Cl)cc2)c(O)cc1[O-] ZINC000001776874 209792688 /nfs/dbraw/zinc/79/26/88/209792688.db2.gz BOBYGJCMYYUNAE-UHFFFAOYSA-N -1 3 346.854 5.299 50 0 EKAAHM [O-]c1ccccc1-c1cc(-c2ccc(F)cc2)cc(-c2ccccc2)n1 ZINC000001875267 564088990 /nfs/dbraw/zinc/08/89/90/564088990.db2.gz TYUXYZWLMCRCBW-UHFFFAOYSA-N -1 3 341.385 5.927 50 0 EKAAHM CCc1ccc2oc(-c3ccccc3)c/c(=N\c3ccc([O-])cc3)c2c1 ZINC000001892403 209803768 /nfs/dbraw/zinc/80/37/68/209803768.db2.gz VPBYXBDKPMOSQD-DARPEHSRSA-N -1 3 341.410 5.600 50 0 EKAAHM CCc1ccc2oc(-c3ccccc3)c/c(=N\c3cccc([O-])c3)c2c1 ZINC000001892408 209802978 /nfs/dbraw/zinc/80/29/78/209802978.db2.gz YYAAFACUWLPCQF-DARPEHSRSA-N -1 3 341.410 5.600 50 0 EKAAHM Cc1cccc(/N=c2\cc(-c3ccccc3)oc3ccc([O-])cc32)c1 ZINC000001972038 564090392 /nfs/dbraw/zinc/09/03/92/564090392.db2.gz KLTWKAPUYIUWRT-BSYVCWPDSA-N -1 3 327.383 5.346 50 0 EKAAHM Cc1ccc(/N=c2\cc(-c3ccccc3)oc3ccc([O-])cc32)cc1C ZINC000001972044 564090375 /nfs/dbraw/zinc/09/03/75/564090375.db2.gz TWZJNPNUJVALCQ-DARPEHSRSA-N -1 3 341.410 5.655 50 0 EKAAHM COc1ccc(/N=c2\cc(-c3ccccc3)oc3ccc([O-])cc32)cc1 ZINC000001972070 564090385 /nfs/dbraw/zinc/09/03/85/564090385.db2.gz NOYUXCOBMGWSRX-BSYVCWPDSA-N -1 3 343.382 5.046 50 0 EKAAHM COc1ccc2oc(-c3ccccc3)c/c(=N\c3ccc([O-])cc3)c2c1 ZINC000001992254 564090430 /nfs/dbraw/zinc/09/04/30/564090430.db2.gz NXTSXGNBAGCOSO-BSYVCWPDSA-N -1 3 343.382 5.046 50 0 EKAAHM Cc1cc2c(cc1C)CSC(c1cc(Cl)ccc1[O-])SC2 ZINC000002270235 564125423 /nfs/dbraw/zinc/12/54/23/564125423.db2.gz MODBECAJIBMXLU-UHFFFAOYSA-N -1 3 336.909 5.841 50 0 EKAAHM [O-]c1ccccc1Oc1cnn(-c2ccccc2)c1-c1ccccc1 ZINC000002700217 564152174 /nfs/dbraw/zinc/15/21/74/564152174.db2.gz KMCSLURMXCLEKK-UHFFFAOYSA-N -1 3 328.371 5.037 50 0 EKAAHM CCC(CC)c1nnc([N-]C(=O)c2c(Cl)cccc2Cl)s1 ZINC000002734613 563447336 /nfs/dbraw/zinc/44/73/36/563447336.db2.gz SMPFAJSDMRWCJR-UHFFFAOYSA-N -1 3 344.267 5.001 50 0 EKAAHM O=C([N-]c1cc(F)ccc1F)c1sc2cc(F)ccc2c1Cl ZINC000002764494 564025978 /nfs/dbraw/zinc/02/59/78/564025978.db2.gz PIAWCWHHOZDPDG-UHFFFAOYSA-N -1 3 341.741 5.224 50 0 EKAAHM O=C([N-]c1ccon1)c1sc2cc(Cl)cc(Cl)c2c1Cl ZINC000003310424 210002917 /nfs/dbraw/zinc/00/29/17/210002917.db2.gz DNSFIRIRRQEZRZ-UHFFFAOYSA-N -1 3 347.610 5.102 50 0 EKAAHM [O-]c1ccccc1-c1cc(-c2ccccc2F)c2cc(Cl)ccc2n1 ZINC000003345347 564157531 /nfs/dbraw/zinc/15/75/31/564157531.db2.gz VAPRARGCAHDZAW-UHFFFAOYSA-N -1 3 349.792 6.067 50 0 EKAAHM Cc1ccc(C(c2ccc(C)o2)c2cc(Br)ccc2[O-])o1 ZINC000003846767 563489097 /nfs/dbraw/zinc/48/90/97/563489097.db2.gz IMVIXKJGEQPMGN-UHFFFAOYSA-N -1 3 347.208 5.138 50 0 EKAAHM CCCCOc1ccc(-c2n[nH]c(C)c2Oc2ccccc2)c([O-])c1 ZINC000003877329 210081996 /nfs/dbraw/zinc/08/19/96/210081996.db2.gz YZUKQDRXMQASCG-UHFFFAOYSA-N -1 3 338.407 5.062 50 0 EKAAHM Cc1ccc([O-])c(C2=Nc3ccccc3N=C(c3cccc(F)c3)C2)c1 ZINC000003894389 210085592 /nfs/dbraw/zinc/08/55/92/210085592.db2.gz INTMPPVHJFEXKT-UHFFFAOYSA-N -1 3 344.389 5.485 50 0 EKAAHM Cc1ccc([O-])c(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c1 ZINC000004122087 564160765 /nfs/dbraw/zinc/16/07/65/564160765.db2.gz ZYXLSRNXNBYAJE-UHFFFAOYSA-N -1 3 344.389 5.485 50 0 EKAAHM CCOc1ccc2ccccc2c1/C=C/c1ccc2cccc([O-])c2n1 ZINC000004140774 210131279 /nfs/dbraw/zinc/13/12/79/210131279.db2.gz NCMYUMSOMJCBLM-BUHFOSPRSA-N -1 3 341.410 5.663 50 0 EKAAHM [O-]c1cccc2ccc(/C=C/c3ccc(-c4ccccc4Cl)o3)nc12 ZINC000004151182 563495947 /nfs/dbraw/zinc/49/59/47/563495947.db2.gz XYVPWPOJHTYZDW-ZHACJKMWSA-N -1 3 347.801 6.024 50 0 EKAAHM [O-]c1cccc2ccc(/C=C/c3ccc(-c4ccc(Cl)cc4)o3)nc12 ZINC000004302823 210163842 /nfs/dbraw/zinc/16/38/42/210163842.db2.gz XOBICLXNOUQBMW-ZHACJKMWSA-N -1 3 347.801 6.024 50 0 EKAAHM [O-]c1cccc2ccc(/C=C/c3ccc(OC4CCCC4)cc3)nc12 ZINC000004349522 563501115 /nfs/dbraw/zinc/50/11/15/563501115.db2.gz AIQRXNDHSOVNJM-XYOKQWHBSA-N -1 3 331.415 5.432 50 0 EKAAHM O=c1[n-]c(-c2sc3ccccc3c2Cl)nc2ccc(Cl)cc21 ZINC000004613411 210232354 /nfs/dbraw/zinc/23/23/54/210232354.db2.gz ALVWORSIRPMPMU-UHFFFAOYSA-N -1 3 347.226 5.112 50 0 EKAAHM CCCOc1ccc(-c2n[nH]cc2Oc2ccc(Cl)cc2)c([O-])c1 ZINC000004643475 563506540 /nfs/dbraw/zinc/50/65/40/563506540.db2.gz GVWAFUZEQGRDRL-UHFFFAOYSA-N -1 3 344.798 5.017 50 0 EKAAHM CC(=O)c1cc2c(oc(-c3ccccc3)c2-c2ccccc2)c(C)c1[O-] ZINC000004669052 563507270 /nfs/dbraw/zinc/50/72/70/563507270.db2.gz RQNQCFMCYSKTBO-UHFFFAOYSA-N -1 3 342.394 5.983 50 0 EKAAHM CCCCCC1CCC(C2CCC(c3ccc([O-])c(F)c3)CC2)CC1 ZINC000004672861 210243006 /nfs/dbraw/zinc/24/30/06/210243006.db2.gz XTBNMHOUGFLYMJ-UHFFFAOYSA-N -1 3 346.530 7.192 50 0 EKAAHM Clc1ccc([N-]c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1 ZINC000004722455 210259678 /nfs/dbraw/zinc/25/96/78/210259678.db2.gz QWZJSVPCARFARW-UHFFFAOYSA-N -1 3 347.805 5.801 50 0 EKAAHM Clc1ccccc1[N-]c1nnc(-c2ccc3ccccc3n2)s1 ZINC000004745092 210267347 /nfs/dbraw/zinc/26/73/47/210267347.db2.gz DOKIXGBNAFAOQK-UHFFFAOYSA-N -1 3 338.823 5.150 50 0 EKAAHM Cc1oc2c(cc([O-])c3ccccc23)c1C(=O)c1ccc(Cl)cc1 ZINC000005073501 563919188 /nfs/dbraw/zinc/91/91/88/563919188.db2.gz CMDKYNKLFQCYAR-UHFFFAOYSA-N -1 3 336.774 5.484 50 0 EKAAHM [O-]c1cccc2ccc(/C=C/c3ccc(-c4cccc(Cl)c4)o3)nc12 ZINC000005102311 210390105 /nfs/dbraw/zinc/39/01/05/210390105.db2.gz OZUHBKRRWNABKU-MDZDMXLPSA-N -1 3 347.801 6.024 50 0 EKAAHM CCOc1ccc(-c2onc(C(F)(F)F)c2-c2ccccc2)c([O-])c1 ZINC000005354136 564002858 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